2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide

C19H16ClN5O3S — CID 25216725

IUPAC2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-5-12(20)11(4-13(14)26)17-16-9(6-21)7-22-18(16)25-19(24-17)29-8-15(27)23-10-2-3-10/h4-5,7,10,26H,2-3,8H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyRYEVMHJPGKRTNZ-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.23
Rot. Bonds6

About 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide

2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 25216725) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID25216725
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-5-12(20)11(4-13(14)26)17-16-9(6-21)7-22-18(16)25-19(24-17)29-8-15(27)23-10-2-3-10/h4-5,7,10,26H,2-3,8H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyRYEVMHJPGKRTNZ-UHFFFAOYSA-N
XLogP3.23
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (CID 25216725) is 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1O.
What is the InChIKey of 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is RYEVMHJPGKRTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-28-14-5-12(20)11(4-13(14)26)17-16-9(6-21)7-22-18(16)25-19(24-17)29-8-15(27)23-10-2-3-10/h4-5,7,10,26H,2-3,8H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 429.89 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 25216725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).